Input 36-kli_x.01-gs.inp

Commits > Commit 57f8ca8d342504024fed98c8f4356f69f5870627 > Run foss-mpi-full: [foss2023a-mpi]

Matches

Name	Value	Reference	Precision	Difference	Status
SCF convergence	1.000000000000000e+00	1.000000000000000e+00	1.000000000000000e-04	0.000000000000000e+00	PASS
Total energy	-1.497403591000000e+01	-1.497403591000000e+01	7.490000000000000e-08	0.000000000000000e+00	PASS
Exchange energy	-2.491542270000000e+00	-2.491542270000000e+00	1.250000000000000e-07	0.000000000000000e+00	PASS
Eigenvalue [1 up]	-8.114620000000000e-01	-8.114620000000000e-01	4.060000000000000e-05	0.000000000000000e+00	PASS
Eigenvalue [1 dn]	-1.029051000000000e+00	-1.029051000000000e+00	5.150000000000000e-06	0.000000000000000e+00	PASS
Eigenvalue [4 up]	-3.897060000000000e-01	-3.897060000000000e-01	1.950000000000000e-05	0.000000000000000e+00	PASS
Eigenvalue [4 dn]	-5.912030000000000e-01	-5.912030000000000e-01	2.960000000000000e-05	0.000000000000000e+00	PASS

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